Abstract
C6H11N3O3, monoclinic, P21/n (no. 14), a = 6.1802(3) Å, b = 12.6623(5) Å, c = 10.0897(4) Å, β = 93.328(2)°, V = 760.10(6) Å3, Z = 4, Rgt(F) = 0.0341, wRref(F2) = 0.0864, T = 150 K.
The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.
Data collection and handling.
| Crystal: | Colourless block |
| Size: | 0.32 × 0.28 × 0.25 mm |
| Wavelength: | MoKα radiation (0.71073 Å) |
| μ: | 0.12 mm−1 |
| Diffractometer, scan mode: | Bruker Apex-II, φ and ω |
| θmax, completeness: | 26.4°, >99 % |
| N(hkl)measured, N(hkl)unique, Rint: | 13,400, 1557, 0.037 |
| Criterion for Iobs, N(hkl)gt: | Iobs > 2σ(Iobs), 1271 |
| N(param)refined: | 112 |
| Programs: | Bruker [1], Shelx [2] |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).
| Atom | x | y | z | Uiso*/Ueq |
|---|---|---|---|---|
| C1 | −0.1067 (2) | 0.87823 (12) | 0.43763 (14) | 0.0298 (3) |
| H1 | −0.1871 | 0.8477 | 0.5060 | 0.036* |
| C2 | 0.1437 (2) | 0.90843 (12) | 0.30324 (14) | 0.0309 (3) |
| H2 | 0.2740 | 0.9036 | 0.2581 | 0.037* |
| C3 | 0.2132 (2) | 0.74500 (11) | 0.45892 (13) | 0.0284 (3) |
| C4 | 0.3949 (2) | 0.72042 (12) | 0.36608 (14) | 0.0307 (3) |
| H4A | 0.3315 | 0.7008 | 0.2769 | 0.037* |
| H4B | 0.4861 | 0.7863 | 0.3572 | 0.037* |
| C5 | 0.0668 (2) | 0.64417 (12) | 0.46434 (15) | 0.0317 (3) |
| H5A | −0.0038 | 0.6310 | 0.3752 | 0.038* |
| H5B | 0.1567 | 0.5794 | 0.4887 | 0.038* |
| C6 | 0.3064 (2) | 0.77555 (12) | 0.59842 (14) | 0.0308 (3) |
| H6A | 0.1861 | 0.7967 | 0.6537 | 0.037* |
| H6B | 0.3783 | 0.7106 | 0.6397 | 0.037* |
| N1 | −0.0068 (2) | 0.98223 (10) | 0.27898 (12) | 0.0330 (3) |
| N2 | −0.1687 (2) | 0.96268 (10) | 0.36566 (12) | 0.0318 (3) |
| N3 | 0.08859 (18) | 0.83963 (9) | 0.40171 (11) | 0.0273 (3) |
| O1 | 0.52430 (16) | 0.63256 (8) | 0.41804 (10) | 0.0346 (3) |
| H1A | 0.5249 | 0.5819 | 0.3619 | 0.052* |
| O2 | 0.45770 (16) | 0.86261 (9) | 0.59710 (10) | 0.0346 (3) |
| H2A | 0.3923 | 0.9225 | 0.6030 | 0.052* |
| O3 | −0.09556 (16) | 0.65658 (9) | 0.55761 (10) | 0.0346 (3) |
| H3 | −0.2186 | 0.6502 | 0.5185 | 0.052* |
1 Experimental details
The collected diffraction data were then processed using the Bruker Saint program [1], which applies standard corrections for absorption and decay of the X-ray source. The corrected data were then further analysed using the Shelxt software suite to obtain the crystal structure [2]. The hydrogen atoms were located in the difference map then positioned geometrically and were allowed to ride on their respective parent atoms with thermal displacement parameters 1.2 times of the parent atom.
2 Source of material
2-(Hydroxymethyl)-2-(4H-1,2,4-triazol-4-yl)propane-1,3-diol was commercially sourced and was not further purified. An amount of 0.0519 g of 2-(hydroxymethyl)-2-(4H-1,2,4-triazol-4-yl)propane-1,3-diol (0.3 mmol) was dissolved in 15 mL of ethanol, the mixture was stirred and then heated at 65 °C in a beaker. The solution was left to evaporate slowly at room temperature, with the cap being left only slightly open. Colourless block crystals formed after 7 days.
3 Comment
Triazole derivatives are an important class of compounds [3, 4]. Due to the presence of a triazole ring structure, triazole derivatives are often used as raw materials or intermediates for antifungal drugs [5, 6]. Triazoles, when used as ligands contain three N atoms, which can be coordinated with saturated or unsaturated, exhibiting rich coordination modes and forming structurally diverse complexes [7, 8]. There is a chelating effect between the triazole ring and the hydroxymethyl group, which can make the formed complex structure more stable and functional. 2-(Hydroxymethyl)-2-(4H-1,2,4-triazol-4-yl)propane-1,3-diol crystallizes in the monoclinic space group P21/n and the asymmetric unit contains one molecule of the title compound. The C3, C4, C5 and C6 atoms of three hydroxymethyl groups form a triangular pyramid. All bond lengths in the structure are fallen in normal range. Each 2-(hydroxymethyl)-2-(4H-1,2,4-triazol-4-yl)propane-1,3-diol molecule is connected to an adjacent molecule via a O1–H1A⋯N1 hydrogen bond. The bond length is 2.705(3) Å, and the bond angle is 172.25°. The molecules assemble themselves into 1–D chains by O–H⋯N hydrogen bonds.
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Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.
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Research funding: Excellent Young Talents Foundation in Universities of Anhui Province (gxyq2022109), and Natural Science in Universities of Anhui Province (KJ2021A1124).
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Competing interests: The authors declare no conflicts of interest regarding this article.
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